3-ethenoxy-1,1,1-trimethoxytridecane

C18H36O4 — CID 152669941

IUPAC3-ethenoxy-1,1,1-trimethoxytridecane
SMILESC=COC(CCCCCCCCCC)CC(OC)(OC)OC
InChIInChI=1S/C18H36O4/c1-6-8-9-10-11-12-13-14-15-17(22-7-2)16-18(19-3,20-4)21-5/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyZLHVYDJQENVRCG-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.03
Rot. Bonds16

About 3-ethenoxy-1,1,1-trimethoxytridecane

3-ethenoxy-1,1,1-trimethoxytridecane (PubChem CID 152669941) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 3-ethenoxy-1,1,1-trimethoxytridecane.

Molecular Properties

Compound Name3-ethenoxy-1,1,1-trimethoxytridecane
PubChem CID152669941
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name3-ethenoxy-1,1,1-trimethoxytridecane
SMILESC=COC(CCCCCCCCCC)CC(OC)(OC)OC
InChIInChI=1S/C18H36O4/c1-6-8-9-10-11-12-13-14-15-17(22-7-2)16-18(19-3,20-4)21-5/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyZLHVYDJQENVRCG-UHFFFAOYSA-N
XLogP5.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethenoxyundec-1-ene
CID 101420327
1,1-bis(ethenoxy)octadecane
CID 19822568
5-ethenoxy-13-prop-2-enoxyheptadecane
CID 126747600
1,1,1-triethoxy-3-prop-1-enoxydecane
CID 150810677
2-(2,2,2-trimethoxyethyl)nonane-1-thiol
CID 150864079
(5S)-5-methoxyundecane
CID 118889956
4-ethenoxyheptane
CID 59883029
5-ethenoxyoctan-1-ol
CID 87185132
4-methoxynon-1-ene
CID 13284925
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
17-but-3-en-2-yloxytetratriacontane
CID 123670931

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-1,1,1-trimethoxytridecane?
The IUPAC name of 3-ethenoxy-1,1,1-trimethoxytridecane (CID 152669941) is 3-ethenoxy-1,1,1-trimethoxytridecane.
What is the SMILES notation for 3-ethenoxy-1,1,1-trimethoxytridecane?
The canonical SMILES for 3-ethenoxy-1,1,1-trimethoxytridecane is C=COC(CCCCCCCCCC)CC(OC)(OC)OC.
What is the InChIKey of 3-ethenoxy-1,1,1-trimethoxytridecane?
The InChIKey is ZLHVYDJQENVRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-6-8-9-10-11-12-13-14-15-17(22-7-2)16-18(19-3,20-4)21-5/h7,17H,2,6,8-16H2,1,3-5H3.
What are the key properties of 3-ethenoxy-1,1,1-trimethoxytridecane?
3-ethenoxy-1,1,1-trimethoxytridecane has a molecular weight of 316.48 g/mol, XLogP of 5.03, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-1,1,1-trimethoxytridecane is sourced from PubChem (CID 152669941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).